(3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H34N2O6 — CID 102371758

IUPAC(3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(=O)C(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)C(C)=O
InChIInChI=1S/C27H34N2O6/c1-13-7-19-21(25(34)28(5)23(19)32)9-17(13)11-27(15(3)30,16(4)31)12-18-10-22-20(8-14(18)2)24(33)29(6)26(22)35/h19-22H,7-12H2,1-6H3/t19-,20-,21+,22+/m0/s1
InChIKeyWDVTWBGVMYJPMT-FNAHDJPLSA-N
MW482.58 g/mol
LogP2.61
Rot. Bonds6

About (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 102371758) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID102371758
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(=O)C(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)C(C)=O
InChIInChI=1S/C27H34N2O6/c1-13-7-19-21(25(34)28(5)23(19)32)9-17(13)11-27(15(3)30,16(4)31)12-18-10-22-20(8-14(18)2)24(33)29(6)26(22)35/h19-22H,7-12H2,1-6H3/t19-,20-,21+,22+/m0/s1
InChIKeyWDVTWBGVMYJPMT-FNAHDJPLSA-N
XLogP2.61
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5,5-dimethyl-1,3-dioxo-1,3,3a,4,5,6,7,8,9,9a-decahydro-2H-benzo[f]isoindol-2-yl)-N,N,N-trimethylpropan-1-aminium
CID 3790028
2-Methyl-4,5,6,7-tetrapropyl-2,3,3a,4,7,7a-hexa-hydro-1h-isoindole-1,3-dione
CID 129741868
2-[3-(dimethylamino)propyl]-5,5-dimethyl-3a,4,5,6,7,8,9,9a-octahydro-1H-benzo[f]isoindole-1,3(2H)-dione
CID 2880196
2,7-Dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,6-tetrahydroisoindole-1,3-dione
CID 58490135
2,7-Dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 59832601
6-Methyl-2-[6-(6-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 117692904
Carbanide;methane;1,4,7,13,14-pentamethyl-4-aza-10-azanidatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;yttrium
CID 161978304
(3aR,9aR)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
CID 744584
(3aR,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
CID 744585
(3aS,9aR)-2-(3-(dimethylamino)propyl)-5,5-dimethyl-3a,4,5,6,7,8,9,9a-octahydro-1H-benzo[f]isoindole-1,3(2H)-dione
CID 744586
(3aS,9aS)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
CID 744587
3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium
CID 949290

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 102371758) is (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(=O)C(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)C(C)=O.
What is the InChIKey of (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WDVTWBGVMYJPMT-FNAHDJPLSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-13-7-19-21(25(34)28(5)23(19)32)9-17(13)11-27(15(3)30,16(4)31)12-18-10-22-20(8-14(18)2)24(33)29(6)26(22)35/h19-22H,7-12H2,1-6H3/t19-,20-,21+,22+/m0/s1.
What are the key properties of (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 482.58 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 102371758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).